5-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

C17H18F3N3O2 — CID 95146921

IUPAC5-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
SMILESC[C@@H](Cc1cccc(C(F)(F)F)c1)N1CCn2nc(C(=O)O)cc2C1
InChIInChI=1S/C17H18F3N3O2/c1-11(7-12-3-2-4-13(8-12)17(18,19)20)22-5-6-23-14(10-22)9-15(21-23)16(24)25/h2-4,8-9,11H,5-7,10H2,1H3,(H,24,25)/t11-/m0/s1
InChIKeyNVDIKLOKYKZGFY-NSHDSACASA-N
MW353.34 g/mol
LogP3.05
Rot. Bonds4

About 5-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

5-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid (PubChem CID 95146921) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 5-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
PubChem CID95146921
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name5-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
SMILESC[C@@H](Cc1cccc(C(F)(F)F)c1)N1CCn2nc(C(=O)O)cc2C1
InChIInChI=1S/C17H18F3N3O2/c1-11(7-12-3-2-4-13(8-12)17(18,19)20)22-5-6-23-14(10-22)9-15(21-23)16(24)25/h2-4,8-9,11H,5-7,10H2,1H3,(H,24,25)/t11-/m0/s1
InChIKeyNVDIKLOKYKZGFY-NSHDSACASA-N
XLogP3.05
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid (CID 95146921) is 5-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid is C[C@@H](Cc1cccc(C(F)(F)F)c1)N1CCn2nc(C(=O)O)cc2C1.
What is the InChIKey of 5-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The InChIKey is NVDIKLOKYKZGFY-NSHDSACASA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-11(7-12-3-2-4-13(8-12)17(18,19)20)22-5-6-23-14(10-22)9-15(21-23)16(24)25/h2-4,8-9,11H,5-7,10H2,1H3,(H,24,25)/t11-/m0/s1.
What are the key properties of 5-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?
5-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid has a molecular weight of 353.34 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 95146921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).